Andreas Glöß

TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.

TL;DR: This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations and puts the emphasis on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

TL;DR: A detailed description of the explicitly correlated second‐order Møller–Plesset perturbation theory (MP2‐F12) method, as implemented in the TURBOMOLE program package, is presented.

TL;DR: The present work reports on this theory's implementation in the framework of the Turbomole suite of programs, and various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied.

TL;DR: In this article, it was shown that a correlation factor with an exponent of \({\gamma = 1.4 a_{0}^{-1}}\) can give reliable results within 1% from the basis set limit for all investigated molecules in an aug-cc-pVQZ basis set for the valence shells, using fixed amplitudes for the STGs in a diagonal orbital-invariant formulation of the theory.